在一个SnSSe同质双层中,介于素对,双轴应变和层间距离调节的2型带对齐:基于密度函数理论的密度功能分析
Naresh Bahadursha1, Chanda Bhavitha Sri1, Kuna Krishna Ruthvik1
1Electrical and Electronics Engineering Department, Birla Institute of Technology and Science-Pilani, Hyderabad Campus, Hyderabad-500078, India. sayan.kanungo@hyderabad.bits-pilani.ac.in.
Nanoscale
|May 29, 2025
概括
这项研究表明,双层硫化锡化 (SnSSe) 具有可调节的2型带对齐和激发性质. 应变工程是控制Janus材料中这些电子特性的关键.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 计算化学计算化学
背景情况:
- 雅努斯材料,如硫化锡化 (SnSSe),具有独特的不对称结构.
- 了解二层二维材料的电子特性对于新型设备应用至关重要.
研究的目的:
- 研究同质双层Janus SnSSe的电子特性.
- 分析层间波段对齐,刺激状态和结构修改的影响.
主要方法:
- 密度函数理论 (DFT) 的计算.
- 对层间距离,双轴应变和原子轨道相互作用的系统分析.
主要成果:
- 不对称的素配对会诱导二极子时刻,层间电场和2型带对齐.
- 拉力应变和增加层间距离保持2型对齐.
- 压缩应变和减少层间距离破坏了2型对齐并减少了带隙.
结论:
- Bilayer SnSSe表现出可以调节应变的2型带对齐.
- 层间相互作用和刺激性质可以通过应变和层间距离来控制.
- 在Janus SnSSe中,破碎的层间镜面对称性使得独特的电子行为成为可能.
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